4-Allyloxycoumarin

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  • Identifiers

    CAS number
    31005-07-9

    Molecular formula
    C12H10O3

    SMILES
    C=CCOC1=CC(=O)OC2=CC=CC=C21

    Safety labels

  • Odor profile

    Fragrance
    Sweet 65.99%
    Fruity 60.54%
    Spicy 40.2%
    Caramellic 36.72%
    Balsamic 32.48%
    Coumarinic 32.41%
    Nutty 32.34%
    Cherry 32.3%
    Vanilla 30.06%
    Almond 29.3%

     

    Flavor
    Sweet 60.07%
    Balsam 38.56%
    Bitter 38.03%
    Fruity 29.35%
    Floral 29.26%
    Almond 28.96%
    Spice 28.78%
    Vanilla 28.3%
    Cinnamon 27.82%
    Woody 27.22%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.53 (neutral)

    Molecular weight
    202.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    328°C

    Flash point

    • 138.9 ˚C est.

  • Synonyms

    • 4-ALLYLOXYCOUMARIN
    • 31005-07-9
    • 4-prop-2-enoxychromen-2-one
    • 2H-1-Benzopyran-2-one, 4-(2-propen-1-yloxy)-
    • ST060206
    • CHEMBL1957180
    • 4-Allyloxy-cumarin
    • 4-Allyloxycoumarin, AldrichCPR
    • SCHEMBL8515316
    • 4-prop-2-enyloxychromen-2-one
    • SCHEMBL29393962
    • DTXSID10408639
    • LWRKLYVFSHDLMU-UHFFFAOYSA-N
    • BDBM50366104
    • AKOS024283075
    • 4-[(Prop-2-en-1-yl)oxy]-2H-1-benzopyran-2-one
    • 31005-07-9

  • Applications

    4-Allyloxycoumarin (CAS 31005-07-9) is a coumarin derivative with several practical industrial applications. In fragrance and cosmetics, it is considered a fragrance ingredient or odorant component due to the characteristic coumarin aroma. In coatings and inks, the allyloxy group enables participation in polymerization, so it can be used as a functional monomer or crosslinker for polymer-based coatings and inks. It is also employed as a chemical intermediate or building block in the synthesis of other coumarin derivatives for industrial and pharmaceutical contexts. Additionally, it may be evaluated for aroma-related applications in foods at exploratory stages, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 42.87
    methanol 47.53
    isopropanol 21.73
    water 0.01
    ethyl acetate 90.58
    n-propanol 30.07
    acetone 224.0
    n-butanol 29.02
    acetonitrile 88.0
    DMF 420.72
    toluene 77.67
    isobutanol 25.41
    1,4-dioxane 181.67
    methyl acetate 135.12
    THF 399.04
    2-butanone 158.76
    n-pentanol 26.8
    sec-butanol 24.61
    n-hexane 1.71
    ethylene glycol 13.1
    NMP 339.65
    cyclohexane 4.61
    DMSO 543.23
    n-butyl acetate 74.01
    n-octanol 15.86
    chloroform 193.99
    n-propyl acetate 71.45
    acetic acid 66.12
    dichloromethane 304.46
    cyclohexanone 222.57
    propylene glycol 12.85
    isopropyl acetate 49.34
    DMAc 366.27
    2-ethoxyethanol 67.88
    isopentanol 33.2
    n-heptane 2.19
    ethyl formate 65.45
    1,2-dichloroethane 266.66
    n-hexanol 31.32
    2-methoxyethanol 133.5
    isobutyl acetate 47.2
    tetrachloromethane 8.83
    n-pentyl acetate 40.91
    transcutol 340.22
    n-heptanol 14.77
    ethylbenzene 36.59
    MIBK 59.01
    2-propoxyethanol 78.59
    tert-butanol 35.16
    MTBE 49.24
    2-butoxyethanol 44.55
    propionic acid 46.4
    o-xylene 38.85
    formic acid 18.28
    diethyl ether 55.24
    m-xylene 38.89
    p-xylene 42.75
    chlorobenzene 94.34
    dimethyl carbonate 64.64
    n-octane 1.21
    formamide 51.12
    cyclopentanone 341.44
    2-pentanone 103.6
    anisole 85.26
    cyclopentyl methyl ether 121.88
    gamma-butyrolactone 299.91
    1-methoxy-2-propanol 76.26
    pyridine 237.29
    3-pentanone 89.93
    furfural 245.87
    n-dodecane 1.78
    diethylene glycol 66.79
    diisopropyl ether 14.67
    tert-amyl alcohol 32.72
    acetylacetone 150.01
    n-hexadecane 2.15
    acetophenone 87.58
    methyl propionate 101.56
    isopentyl acetate 64.29
    trichloroethylene 447.92
    n-nonanol 16.02
    cyclohexanol 43.85
    benzyl alcohol 67.82
    2-ethylhexanol 26.57
    isooctanol 14.41
    dipropyl ether 32.22
    1,2-dichlorobenzene 74.1
    ethyl lactate 34.38
    propylene carbonate 124.56
    n-methylformamide 110.63
    2-pentanol 17.35
    n-pentane 1.22
    1-propoxy-2-propanol 48.92
    1-methoxy-2-propyl acetate 75.61
    2-(2-methoxypropoxy) propanol 71.82
    mesitylene 19.45
    ε-caprolactone 151.44
    p-cymene 20.29
    epichlorohydrin 403.94
    1,1,1-trichloroethane 97.31
    2-aminoethanol 21.36
    morpholine-4-carbaldehyde 231.29
    sulfolane 351.95
    2,2,4-trimethylpentane 2.38
    2-methyltetrahydrofuran 192.65
    n-hexyl acetate 58.74
    isooctane 1.64
    2-(2-butoxyethoxy)ethanol 85.27
    sec-butyl acetate 46.59
    tert-butyl acetate 56.63
    decalin 5.84
    glycerin 28.84
    diglyme 187.86
    acrylic acid 51.78
    isopropyl myristate 24.42
    n-butyric acid 55.15
    acetyl acetate 62.91
    di(2-ethylhexyl) phthalate 29.51
    ethyl propionate 61.35
    nitromethane 195.67
    1,2-diethoxyethane 84.84
    benzonitrile 88.63
    trioctyl phosphate 18.58
    1-bromopropane 78.63
    gamma-valerolactone 306.64
    n-decanol 13.18
    triethyl phosphate 33.8
    4-methyl-2-pentanol 14.55
    propionitrile 61.94
    vinylene carbonate 116.55
    1,1,2-trichlorotrifluoroethane 146.67
    DMS 82.06
    cumene 22.26
    2-octanol 10.26
    2-hexanone 76.19
    octyl acetate 30.9
    limonene 27.98
    1,2-dimethoxyethane 179.96
    ethyl orthosilicate 30.33
    tributyl phosphate 26.32
    diacetone alcohol 72.74
    N,N-dimethylaniline 53.43
    acrylonitrile 101.86
    aniline 83.53
    1,3-propanediol 38.82
    bromobenzene 99.28
    dibromomethane 171.14
    1,1,2,2-tetrachloroethane 254.52
    2-methyl-cyclohexyl acetate 50.02
    tetrabutyl urea 39.4
    diisobutyl methanol 16.79
    2-phenylethanol 58.23
    styrene 49.21
    dioctyl adipate 42.08
    dimethyl sulfate 118.16
    ethyl butyrate 55.0
    methyl lactate 43.81
    butyl lactate 33.89
    diethyl carbonate 42.61
    propanediol butyl ether 43.09
    triethyl orthoformate 38.73
    p-tert-butyltoluene 18.05
    methyl 4-tert-butylbenzoate 57.11
    morpholine 203.32
    tert-butylamine 17.72
    n-dodecanol 11.04
    dimethoxymethane 181.8
    ethylene carbonate 89.34
    cyrene 69.73
    2-ethoxyethyl acetate 71.84
    2-ethylhexyl acetate 51.94
    1,2,4-trichlorobenzene 96.13
    4-methylpyridine 204.3
    dibutyl ether 32.75
    2,6-dimethyl-4-heptanol 16.79
    DEF 132.03
    dimethyl isosorbide 117.25
    tetrachloroethylene 127.43
    eugenol 58.88
    triacetin 64.6
    span 80 44.51
    1,4-butanediol 14.85
    1,1-dichloroethane 130.03
    2-methyl-1-pentanol 34.78
    methyl formate 101.23
    2-methyl-1-butanol 32.25
    n-decane 2.41
    butyronitrile 59.18
    3,7-dimethyl-1-octanol 21.04
    1-chlorooctane 14.95
    1-chlorotetradecane 7.7
    n-nonane 1.98
    undecane 2.04
    tert-butylcyclohexane 4.5
    cyclooctane 1.38
    cyclopentanol 56.24
    tetrahydropyran 156.7
    tert-amyl methyl ether 41.74
    2,5,8-trioxanonane 127.84
    1-hexene 15.56
    2-isopropoxyethanol 48.42
    2,2,2-trifluoroethanol 22.54
    methyl butyrate 87.69

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction